4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C28H34ClN5O3S2 — CID 3182075

About 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3182075) has the molecular formula C28H34ClN5O3S2 and a molecular weight of 588.20 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3182075
• Molecular Formula: C28H34ClN5O3S2
• Molecular Weight: 588.20 g/mol
• Exact Mass: 587.18
• IUPAC Name: 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N
• InChI: InChI=1S/C28H34ClN5O3S2/c1-28(2,3)32-26(36)23(17-11-13-18(29)14-12-17)34(16-20-10-7-15-38-20)27(37)24-21(30)22(33-39-24)25(35)31-19-8-5-4-6-9-19/h7,10-15,19,23H,4-6,8-9,16,30H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: RDYICICWXUZNTN-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.20
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3182075) is 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N.

What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is RDYICICWXUZNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3S2/c1-28(2,3)32-26(36)23(17-11-13-18(29)14-12-17)34(16-20-10-7-15-38-20)27(37)24-21(30)22(33-39-24)25(35)31-19-8-5-4-6-9-19/h7,10-15,19,23H,4-6,8-9,16,30H2,1-3H3,(H,31,35)(H,32,36).

What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 588.20 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3182075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).